6-methylidenecyclohex-1-en-3-yne

C7H6 — CID 72614564

IUPAC6-methylidenecyclohex-1-en-3-yne
SMILESC=C1C=CC#CC1
InChIInChI=1S/C7H6/c1-7-5-3-2-4-6-7/h3,5H,1,6H2
InChIKeyVODMZMBAWMNCPQ-UHFFFAOYSA-N
MW90.12 g/mol
LogP1.51
Rot. Bonds

About 6-methylidenecyclohex-1-en-3-yne

6-methylidenecyclohex-1-en-3-yne (PubChem CID 72614564) has the molecular formula C7H6 and a molecular weight of 90.12 g/mol. Its IUPAC name is 6-methylidenecyclohex-1-en-3-yne.

Molecular Properties

Compound Name6-methylidenecyclohex-1-en-3-yne
PubChem CID72614564
Molecular FormulaC7H6
Molecular Weight90.12 g/mol
Exact Mass90.05
IUPAC Name6-methylidenecyclohex-1-en-3-yne
SMILESC=C1C=CC#CC1
InChIInChI=1S/C7H6/c1-7-5-3-2-4-6-7/h3,5H,1,6H2
InChIKeyVODMZMBAWMNCPQ-UHFFFAOYSA-N
XLogP1.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.12
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylidenecyclohex-1-en-3-yne?
The IUPAC name of 6-methylidenecyclohex-1-en-3-yne (CID 72614564) is 6-methylidenecyclohex-1-en-3-yne.
What is the SMILES notation for 6-methylidenecyclohex-1-en-3-yne?
The canonical SMILES for 6-methylidenecyclohex-1-en-3-yne is C=C1C=CC#CC1.
What is the InChIKey of 6-methylidenecyclohex-1-en-3-yne?
The InChIKey is VODMZMBAWMNCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6/c1-7-5-3-2-4-6-7/h3,5H,1,6H2.
What are the key properties of 6-methylidenecyclohex-1-en-3-yne?
6-methylidenecyclohex-1-en-3-yne has a molecular weight of 90.12 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidenecyclohex-1-en-3-yne is sourced from PubChem (CID 72614564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).